iterations/neb0_image06_iter196.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.474603708273 0.225554050834 0.485973754973} O1 1 1
14 {} {0.33152304458 0.21689923467 0.565806764588} Si1 2 1
14 {} {0.607833988964 0.317228029395 0.457034404965} Si2 3 1
8 {} {0.570636066298 0.47556310115 0.462568847091} O2 4 1
8 {} {0.304390652 0.35324905326 0.65278827284} O3 5 1
14 {} {0.286146553132 0.516417371808 0.654436734473} Si3 6 1
14 {} {0.485343040796 0.613864852051 0.446404486719} Si4 7 1
1 {} {0.336193497513 0.104435719502 0.662356293564} H1 8 1
1 {} {0.224218705802 0.202671109268 0.464646125609} H2 9 1
1 {} {0.656932826554 0.28681929349 0.319742156005} H3 10 1
1 {} {0.711564659511 0.294776226534 0.562175765298} H4 11 1
1 {} {0.144822233267 0.546743550223 0.693526964149} H5 12 1
1 {} {0.379426605372 0.579484060783 0.751908383844} H6 13 1
1 {} {0.389694504917 0.810298486361 0.528651042922} H7 14 1
1 {} {0.469281124522 0.658281951265 0.305965638884} H8 15 1
1 {} {0.58378119801 0.7087947837 0.507947824922} H10 16 1
8 {} {0.330222677619 0.577558297072 0.50675235698} O 17 1
1 {} {0.323470849815 0.783878696503 0.50237225875} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end